[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

C11H21N5OS — CID 83082665

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C11H21N5OS/c1-8(18-11(14)15-10(12)13)9(17)16-6-4-2-3-5-7-16/h8H,2-7H2,1H3,(H5,12,13,14,15)
InChIKeyRRCFFKXHOIHTDH-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.72
Rot. Bonds2

About [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082665) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082665
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C11H21N5OS/c1-8(18-11(14)15-10(12)13)9(17)16-6-4-2-3-5-7-16/h8H,2-7H2,1H3,(H5,12,13,14,15)
InChIKeyRRCFFKXHOIHTDH-UHFFFAOYSA-N
XLogP0.72
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43086548
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083300
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76924604
3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
CID 83083282
2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one
CID 66228390
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082246
(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 96537581
2-(3-amino-2-methylpropyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 66226966

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (CID 83082665) is [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC(C)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is RRCFFKXHOIHTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-8(18-11(14)15-10(12)13)9(17)16-6-4-2-3-5-7-16/h8H,2-7H2,1H3,(H5,12,13,14,15).
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 271.39 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).